Phytochemical Database for Neurological Disease

Phytochemical Name : Przewalskin D

Pubchem CID : 101375853

Molecular formula: C20H26O2

Molecular weight : 298.400

Canonical SMILES : CC(C)C1=C(C(=C2C=C3C=CCC(C3CCC2=C1)(C)C)O)O

Synonymes : Przewalskin D|CHEMBL4870967

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C20H26O2

Molecular weight (g/mol) : 298.400

Num. heavy atoms : 22

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.500

Num. rotatable bonds : 1

Num. H-bond acceptors : 2

Num. H-bond donors : 2

Molar Refractivity : 93.620

Plasma TPSA : 40.460

Lipophilicity

Log P_o/w (iLOGP) : 3.470

Log P_o/w (XLOGP3) : 5.320

Log P_o/w (WLOGP) : 5.040

Log P_o/w (MLOGP) : 4.090

Log P_o/w (SILICOS-IT) : 4.350

Consensus Log P_o/w : 4.450

Water Solubility

Log S (ESOL) : -5.180

Solubility : 1.98E-03 mg/ml; 6.64E-06 mol/l

Class : Moderately soluble

Log S (Ali) : -5.920

Solubility : 3.58E-04 mg/ml; 1.20E-06 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -4.370

Solubility : 1.26E-02 mg/ml; 4.24E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 90.687

BBB permeant : 0.082

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.458

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Diterpenoids

Parent Level 1 : Diterpenoids